(11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one

C26H37BrN2O — CID 135055322

IUPAC(11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one
SMILESCCCCCCCCCCCC[C@]12CCC(=O)N1CCc1c2[nH]c2ccc(Br)cc12
InChIInChI=1S/C26H37BrN2O/c1-2-3-4-5-6-7-8-9-10-11-16-26-17-14-24(30)29(26)18-15-21-22-19-20(27)12-13-23(22)28-25(21)26/h12-13,19,28H,2-11,14-18H2,1H3/t26-/m1/s1
InChIKeyPNYXGZUYWSAFGQ-AREMUKBSSA-N
MW473.50 g/mol
LogP7.62
Rot. Bonds11

About (11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one

(11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one (PubChem CID 135055322) has the molecular formula C26H37BrN2O and a molecular weight of 473.50 g/mol. Its IUPAC name is (11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one.

Molecular Properties

Compound Name(11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one
PubChem CID135055322
Molecular FormulaC26H37BrN2O
Molecular Weight473.50 g/mol
Exact Mass472.21
IUPAC Name(11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one
SMILESCCCCCCCCCCCC[C@]12CCC(=O)N1CCc1c2[nH]c2ccc(Br)cc12
InChIInChI=1S/C26H37BrN2O/c1-2-3-4-5-6-7-8-9-10-11-16-26-17-14-24(30)29(26)18-15-21-22-19-20(27)12-13-23(22)28-25(21)26/h12-13,19,28H,2-11,14-18H2,1H3/t26-/m1/s1
InChIKeyPNYXGZUYWSAFGQ-AREMUKBSSA-N
XLogP7.62
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.50
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one with MolForge

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Related Compounds

(11bR)-11b-dodecyl-10-methyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one
CID 135055198
(12bR)-12b-butyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 23874775
13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 3843050
(11bR)-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-11b-carboxylate
CID 2094166
(2R)-13-methoxy-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 908634
6-bromo-2-butyl-1H-quinolin-4-one
CID 155408645
(2S,3R)-3-ethyl-2,3,12-trimethyl-4-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-5-one
CID 7358795
12b-butyl-9,10-dimethoxy-1-(thiophene-2-carbonyl)-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 11547227
(9-bromo-1,12b-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-3-yl)-(2-hydroxyphenyl)methanone
CID 71106085
(1S,17S)-17-ethyl-20-pentyl-3,13,20-triazapentacyclo[11.7.0.01,17.02,10.04,9]icosa-2(10),4,6,8-tetraen-19-one
CID 153284553
9-bromo-3-(2-hydroxybenzoyl)-2,4-dimethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizine-1,12b-dicarboxylic acid
CID 71082678
(3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
CID 40854034

Frequently Asked Questions

What is the IUPAC name of (11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one?
The IUPAC name of (11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one (CID 135055322) is (11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one.
What is the SMILES notation for (11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one?
The canonical SMILES for (11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one is CCCCCCCCCCCC[C@]12CCC(=O)N1CCc1c2[nH]c2ccc(Br)cc12.
What is the InChIKey of (11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one?
The InChIKey is PNYXGZUYWSAFGQ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H37BrN2O/c1-2-3-4-5-6-7-8-9-10-11-16-26-17-14-24(30)29(26)18-15-21-22-19-20(27)12-13-23(22)28-25(21)26/h12-13,19,28H,2-11,14-18H2,1H3/t26-/m1/s1.
What are the key properties of (11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one?
(11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one has a molecular weight of 473.50 g/mol, XLogP of 7.62, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (11bR)-8-bromo-11b-dodecyl-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indol-3-one is sourced from PubChem (CID 135055322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).